4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid

C20H36O4 — CID 174844026

IUPAC4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid
SMILESCC(C)CCC1C(CC(C)(C)C)CCCC1OC(=O)CCC(=O)O
InChIInChI=1S/C20H36O4/c1-14(2)9-10-16-15(13-20(3,4)5)7-6-8-17(16)24-19(23)12-11-18(21)22/h14-17H,6-13H2,1-5H3,(H,21,22)
InChIKeyMDZNFDLBDSPTID-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.05
Rot. Bonds8

About 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid

4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid (PubChem CID 174844026) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid
PubChem CID174844026
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid
SMILESCC(C)CCC1C(CC(C)(C)C)CCCC1OC(=O)CCC(=O)O
InChIInChI=1S/C20H36O4/c1-14(2)9-10-16-15(13-20(3,4)5)7-6-8-17(16)24-19(23)12-11-18(21)22/h14-17H,6-13H2,1-5H3,(H,21,22)
InChIKeyMDZNFDLBDSPTID-UHFFFAOYSA-N
XLogP5.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-methylpentanoyloxy)cyclohexyl] 4-methylpentanoate
CID 24959020
4-[3,3-bis(2,2-dimethylpropyl)-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid
CID 150496493
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-4-oxobutanoic acid
CID 151449633
4-oxo-4-[(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentyl]oxybutanoic acid
CID 11426718
4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid
CID 135170741
4-O-(2-methylcyclohexyl) 1-O-(2-methylpropyl) butanedioate
CID 91702025
4-oxo-4-[(1R,3S)-3-propan-2-yloxycarbonylcyclohexyl]oxybutanoic acid
CID 71171401
3-[2-(3-methylbutyl)piperidin-1-yl]propanoic acid
CID 119994332
4-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-oxobutanoic acid;5-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxopentanoic acid
CID 159416480
(2S)-2-[2-(2-but-3-enylcyclopentyl)oxy-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 58158064
1-(2,2-dimethylpropyl)-2-methoxycyclohexane
CID 158846748
(3-methylcyclohexyl) 4-methylpentanoate
CID 123314054

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid (CID 174844026) is 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid is CC(C)CCC1C(CC(C)(C)C)CCCC1OC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid?
The InChIKey is MDZNFDLBDSPTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-14(2)9-10-16-15(13-20(3,4)5)7-6-8-17(16)24-19(23)12-11-18(21)22/h14-17H,6-13H2,1-5H3,(H,21,22).
What are the key properties of 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid?
4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid has a molecular weight of 340.50 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropyl)-2-(3-methylbutyl)cyclohexyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 174844026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).